(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H20BrFN2O — CID 1039492

About (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1039492) has the molecular formula C25H20BrFN2O and a molecular weight of 463.35 g/mol. Its IUPAC name is (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1039492
• Molecular Formula: C25H20BrFN2O
• Molecular Weight: 463.35 g/mol
• Exact Mass: 462.07
• IUPAC Name: (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2
• InChI: InChI=1S/C25H20BrFN2O/c26-18-12-16(10-11-19(18)27)25-24-22(28-20-8-4-5-9-21(20)29-25)13-17(14-23(24)30)15-6-2-1-3-7-15/h1-12,17,25,28-29H,13-14H2/t17-,25+/m0/s1
• InChIKey: INSVBKASFRTAHE-SSOJOUAXSA-N
• XLogP: 6.57
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.35
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1039492) is (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)c(Br)c1)Nc1ccccc1N2.

What is the InChIKey of (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is INSVBKASFRTAHE-SSOJOUAXSA-N. The full InChI is InChI=1S/C25H20BrFN2O/c26-18-12-16(10-11-19(18)27)25-24-22(28-20-8-4-5-9-21(20)29-25)13-17(14-23(24)30)15-6-2-1-3-7-15/h1-12,17,25,28-29H,13-14H2/t17-,25+/m0/s1.

What are the key properties of (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 463.35 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1039492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).